MiMeDB: Showing metabocard for Glycyl-Isoleucine (MMDBc0000467)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:38:25 UTC

Update Date

2024-04-30 19:32:29 UTC

Metabolite ID

MMDBc0000467

Metabolite Identification

Common Name

Glycyl-Isoleucine

Description

Glycyl-Isoleucine is a dipeptide composed of glycine and isoleucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0244847
     RDKit          3D
N-Glycyl-L-isoleucine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.9284    1.6880   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    0.6330   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.5315    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -1.1524   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -0.1646    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.8642    0.6946 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    0.8193   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    2.0563   -0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -0.3259   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -0.4906   -0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -1.3658    1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -2.3910    1.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -1.4585    2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    2.3954   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569    1.3414   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    2.3089   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    1.0433    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    0.1839   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -1.2787    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.3318   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -2.1813   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -0.5371   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    0.2895    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    2.8969   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -0.1278   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -1.2405   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.1074    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -0.0035   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -1.8319    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END


  Mrv1652304032019092D          

 13 12  0  0  0  0            999 V2000
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  4  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000467

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C(N=C(O)CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)

> <INCHI_KEY>
KGVHCTWYMPWEGN-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.2242

> <EXACT_MASS>
188.116092388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.753804160527107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxyethylidene)amino]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-2.0086889375763533

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.55170403397639

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.701901411225675

> <JCHEM_PKA_STRONGEST_BASIC>
9.334340809334764

> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001

> <JCHEM_REFRACTIVITY>
47.4191

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxyethylidene)amino]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244847
     RDKit          3D
N-Glycyl-L-isoleucine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.9284    1.6880   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    0.6330   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.5315    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -1.1524   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -0.1646    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.8642    0.6946 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    0.8193   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    2.0563   -0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -0.3259   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -0.4906   -0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -1.3658    1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -2.3910    1.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -1.4585    2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    2.3954   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569    1.3414   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    2.3089   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    1.0433    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    0.1839   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -1.2787    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.3318   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -2.1813   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -0.5371   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    0.2895    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    2.8969   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -0.1278   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -1.2405   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.1074    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -0.0035   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -1.8319    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       0.976  -0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.644   6.724   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       6.311   3.644   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    5                                                       
CONECT    4    6    9                                                       
CONECT    5    2    3    7                                                  
CONECT    6    4   10   11                                                  
CONECT    7    5    8   10                                                  
CONECT    8    7   12   13                                                  
CONECT    9    4                                                            
CONECT   10    6    7                                                       
CONECT   11    6                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0244847
HETATM    1  C1  UNL     1      -1.928   1.688  -0.922  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.498   0.633  -0.046  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.548  -0.531   0.194  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.217  -1.152  -1.105  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.415  -0.165   1.095  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.439   0.864   0.695  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.469   0.819  -0.024  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.155   2.056  -0.271  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.117  -0.326  -0.679  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.489  -0.491  -0.202  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.218  -1.366   1.706  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.491  -2.391   1.920  1.00  0.00           O  
HETATM   13  O3  UNL     1       1.550  -1.458   2.071  1.00  0.00           O  
HETATM   14  H1  UNL     1      -1.336   2.395  -0.293  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.357   1.341  -1.782  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.793   2.309  -1.298  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.776   1.043   0.931  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.392   0.184  -0.539  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.171  -1.279   0.774  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.143  -1.332  -1.691  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.768  -2.181  -0.970  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.565  -0.537  -1.757  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.984   0.290   2.020  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.615   2.897  -0.405  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.249  -0.128  -1.790  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.539  -1.241  -0.589  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.612  -0.107   0.760  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.178  -0.004  -0.804  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.752  -1.832   3.001  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    5   19
CONECT    4   20   21   22
CONECT    5    6   11   23
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   24
CONECT    9   10   25   26
CONECT   10   27   28
CONECT   11   12   12   13
CONECT   13   29
END

HMDB0244847
     RDKit          3D
N-Glycyl-L-isoleucine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.9284    1.6880   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    0.6330   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.5315    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -1.1524   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -0.1646    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.8642    0.6946 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    0.8193   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    2.0563   -0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -0.3259   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -0.4906   -0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -1.3658    1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -2.3910    1.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -1.4585    2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    2.3954   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569    1.3414   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    2.3089   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    1.0433    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    0.1839   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -1.2787    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.3318   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -2.1813   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -0.5371   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    0.2895    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    2.8969   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -0.1278   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -1.2405   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.1074    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -0.0035   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -1.8319    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

Synonyms

Value	Source
g-I dipeptide	HMDB
GI dipeptide	HMDB
Gly-ile	HMDB
Glycine isoleucine dipeptide	HMDB
Glycine-isoleucine dipeptide	HMDB
Glycylisoleucine	HMDB
L-Glycyl-L-isoleucine	HMDB
2-[(2-Amino-1-hydroxyethylidene)amino]-3-methylpentanoate	HMDB

Molecular Formula

C₈H₁₆N₂O₃

Average Mass

188.2242

Monoisotopic Mass

188.116092388

IUPAC Name

2-[(2-amino-1-hydroxyethylidene)amino]-3-methylpentanoic acid

Traditional Name

2-[(2-amino-1-hydroxyethylidene)amino]-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)CN)C(O)=O

InChI Identifier

InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)

InChI Key

KGVHCTWYMPWEGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organonitrogen compound
Organic oxygen compound
Organic oxide
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organooxygen compound
Primary amine
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.7 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	9.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	47.42 m³·mol⁻¹	ChemAxon
Polarizability	19.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-9100000000-9c647107deed5af4492f	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-053r-9100000000-d279f5718e9f8d48aca1	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-9000000000-679dfc19e16aa17ee53f	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-1900000000-3eb2a749181db44d90e0	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0083-4900000000-726e0375f6fe96718333	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0540-9200000000-6a8f912ec890d1c68236	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-9000000000-d0beacb1ff970fd1b0e0	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-675c643d7c6adcbb0777	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-2900000000-ded8fa2be3ebc397c591	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059x-9200000000-20b8f643a679a45e560a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-634043492308cc21320f	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9700000000-758ed2c0566da5ecbd5e	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-cae25c6f39d13e82fb6c	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-053r-7900000000-ac9c19dd6433e32e4550	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9200000000-5eb879b3925ac1fe3b51	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-7e8c8edb411fce913d37	2021-10-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Verrucomicrobia	1	Human feces; Human stool; Human ; Human urine	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Firmicutes	5	Human ; Human stool; Human feces; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Proteobacteria	1	Human feces; Human stool	Indirect association between microbiota composition and metabolites measured in host biospecimen
Archaea	Euryarchaeota	1	Human feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Feces	Detected but not Quantified	Not Specified	Both	Normal	HMDB	25486321
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0244847

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098410

KNApSAcK ID

Not Available

Chemspider ID

227861

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

259613

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Steininger R, Karner J, Roth E, Langer K: Infusion of dipeptides as nutritional substrates for glutamine, tyrosine, and branched-chain amino acids in patients with acute pancreatitis. Metabolism. 1989 Aug;38(8 Suppl 1):78-81. doi: 10.1016/0026-0495(89)90147-9. [PubMed:2503685 ]
Guardiola J, De Felice M, Klopotowski T, Iaccarino M: Mutations affecting the different transport systems for isoleucine, leucine, and valine in Escherichia coli K-12. J Bacteriol. 1974 Feb;117(2):393-405. doi: 10.1128/jb.117.2.393-405.1974. [PubMed:4590465 ]
Suh HJ, Lee HK: Characterization of a keratinolytic serine protease from Bacillus subtilis KS-1. J Protein Chem. 2001 Feb;20(2):165-9. doi: 10.1023/a:1011075707553. [PubMed:11563697 ]
Nath M, Pokharia S, Eng G, Song X, Kumar A: New triorganotin (IV) derivatives of dipeptides as models for metal-protein interactions: synthesis, structural characterization and biological studies. Spectrochim Acta A Mol Biomol Spectrosc. 2006 Jan;63(1):66-75. doi: 10.1016/j.saa.2005.04.038. Epub 2005 Jun 9. [PubMed:15950528 ]
Steinberg S, Bada JL: Diketopiperazine formation during investigations of amino Acid racemization in dipeptides. Science. 1981 Jul 31;213(4507):544-5. doi: 10.1126/science.213.4507.544. [PubMed:17794841 ]

Showing metabocard for Glycyl-Isoleucine (MMDBc0000467)

MOL for #<Metabolite:0x00007fd1000156c0>

3D MOL for #<Metabolite:0x00007fd1000156c0>

3D SDF for #<Metabolite:0x00007fd1000156c0>

3D-SDF for #<Metabolite:0x00007fd1000156c0>

PDB for #<Metabolite:0x00007fd1000156c0>

3D PDB for #<Metabolite:0x00007fd1000156c0>

SMILES for #<Metabolite:0x00007fd1000156c0>

INCHI for #<Metabolite:0x00007fd1000156c0>

Structure for #<Metabolite:0x00007fd1000156c0>

3D Structure for #<Metabolite:0x00007fd1000156c0>